Sigma-2 receptor ligands QSAR model dataset

Publication date: Available online 16 June 2017
Source:Data in Brief
Author(s): Antonio Rescifina, Giuseppe Floresta, Agostino Marrazzo, Carmela Parenti, Orazio Prezzavento, Giovanni Nastasi, Maria Dichiara, Emanuele Amata
The data have been obtained from the Sigma-2 Receptor Selective Ligands Database (S2RSLDB) and refined according to the QSAR requirements. These data provide information about a set of 548 Sigma-2 (σ2) receptor ligands selective over Sigma-1 (σ1) receptor. The development of the QSAR model has been undertaken with the use of CORAL software using SMILES, molecular graphs and hybrid descriptors (SMILES and graph together). Data here reported include the regression for σ2 receptor pKi QSAR models. The QSAR model was also employed to predict the σ2 receptor pKi values of the FDA approved drugs that are herewith included.



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